Journal
PHYSICAL REVIEW B
Volume 81, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.106101
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In a recent paper on Hartree-Fock (HF) calculations on solid LiH with large Gaussian-type basis sets, Paier [Phys. Rev. B 80, 174114 (2009)] report a comment that we dispute: that similar calculations appear unlikely to be feasible using the CRYSTAL code. Here we show that using a full HF approach within periodic boundary conditions as implemented in the CRYSTAL code the same total energy is obtained as from the schemes adopted by Paier.
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